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COMGENEX-ZINC04764276

 MMsINC code: MMs01158946
Type: Neutral
Formula: C17H19Cl2N3O2S
SMILES:   Clc1cc(cc(Cl)c1)C(=O)N(CCCCC)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H19Cl2N3O2S/c1-2-3-4-6-22(11-15(23)21-17-20-5-7-25-17)16(24)12-8-13(18)10-14(19)9-12/h5,7-10H,2-4,6,11H2,1H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.33 g/mol  logS: -5.92082  SlogP: 4.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600091  Sterimol/B1: 3.09691  Sterimol/B2: 3.57974  Sterimol/B3: 4.95786
  Sterimol/B4: 9.38483  Sterimol/L: 15.887 
 
 Surface and Volume Properties
  Accessible surface: 630.685  Positive charged surface: 331.842  Negative charged surface: 298.843  Volume: 351.375
  Hydrophobic surface: 521.58  Hydrophilic surface: 109.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.